BioLiP

PDB

BioLiP

PDB CCD ID:

TY4

Number of entries in BioLiP:

Chemical formula:

C22 H15 Br Cl3 N O3

InChI:

InChI=1S/C22H15BrCl3NO3/c1-12-8-14(23)9-13(11-27-21(28)16-4-2-3-5-18(16)25)20(12)30-22(29)17-7-6-15(24)10-19(17)26/h2-10H,11H2,1H3,(H,27,28)

InChIKey:

ZKSVHHXAFVAAHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	Brc2cc(c(OC(=O)c1ccc(Cl)cc1Cl)c(c2)CNC(=O)c3ccccc3Cl)C
CACTVS 3.352	Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.0	Cc1cc(cc(c1OC(=O)c2ccc(cc2Cl)Cl)CNC(=O)c3ccccc3Cl)Br

Name:

4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate

ChEMBL:

CHEMBL1236463

ZINC:

ZINC000058650835

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).